(2E)-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enoic acid

• ChemBase ID: 163805
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: c1(=O)[nH]c(=O)c(c[nH]1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C7H6N2O4/c10-5(11)2-1-4-3-8-7(13)9-6(4)12/h1-3H,(H,10,11)(H2,8,9,12,13)/b2-1+
• InChIKey: HFEXWXMEGUJTQB-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinyl)-2-propenoic Acid; (E)-5-(2-Carboxvinyl)uracil

Database IDs

• CAS Number: 57412-59-6
• PubChem SID: 162257940
• PubChem CID: 869183

CALCULATED PROPERTIES

• Acid pKa: 4.042932
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3613596
• LogD (pH = 7.4): -4.029317
• Log P: -0.89302146
• Molar Refractivity: 42.2871 cm^3
• Polarizability: 15.553103 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline Solid